Concentration of vacancies at metal-oxide surfaces: Case study of MgO(100)

Norina A. Richter, Sabrina Sicolo, Sergey V. Levchenko, Joachim Sauer, Matthias Scheffler

Research output: Contribution to journalArticlepeer-review

85 Citations (Scopus)


We investigate the effects of doping on the formation energy and concentration of oxygen vacancies at a metal-oxide surface, using MgO(100) as an example. Our approach employs density-functional theory, where the performance of the exchange-correlation functional is carefully analyzed, and the functional is chosen according to a condition on density-functional theory ionization energies. The approach is further validated by coupled-cluster calculations, including single, double, and perturbative triple substitutions, for embedded clusters. We demonstrate that the concentration of oxygen vacancies at a doped oxide surface is largely determined by the formation of a macroscopically extended space-charge region.

Original languageEnglish
Article number045502
JournalPhysical Review Letters
Issue number4
Publication statusPublished - 26 Jul 2013
Externally publishedYes


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